4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol

C19H13F2NO4S — CID 66808519

IUPAC4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol
SMILESO=[N+]([O-])c1cc(OCc2cc(F)ccc2F)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C19H13F2NO4S/c20-13-1-7-17(21)12(9-13)11-26-15-4-8-19(18(10-15)22(24)25)27-16-5-2-14(23)3-6-16/h1-10,23H,11H2
InChIKeyJSUGZEGTIDJHNQ-UHFFFAOYSA-N
MW389.38 g/mol
LogP5.31
Rot. Bonds6

About 4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol

4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol (PubChem CID 66808519) has the molecular formula C19H13F2NO4S and a molecular weight of 389.38 g/mol. Its IUPAC name is 4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol.

Molecular Properties

Compound Name4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol
PubChem CID66808519
Molecular FormulaC19H13F2NO4S
Molecular Weight389.38 g/mol
Exact Mass389.05
IUPAC Name4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol
SMILESO=[N+]([O-])c1cc(OCc2cc(F)ccc2F)ccc1Sc1ccc(O)cc1
InChIInChI=1S/C19H13F2NO4S/c20-13-1-7-17(21)12(9-13)11-26-15-4-8-19(18(10-15)22(24)25)27-16-5-2-14(23)3-6-16/h1-10,23H,11H2
InChIKeyJSUGZEGTIDJHNQ-UHFFFAOYSA-N
XLogP5.31
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol?
The IUPAC name of 4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol (CID 66808519) is 4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol.
What is the SMILES notation for 4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol?
The canonical SMILES for 4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol is O=[N+]([O-])c1cc(OCc2cc(F)ccc2F)ccc1Sc1ccc(O)cc1.
What is the InChIKey of 4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol?
The InChIKey is JSUGZEGTIDJHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2NO4S/c20-13-1-7-17(21)12(9-13)11-26-15-4-8-19(18(10-15)22(24)25)27-16-5-2-14(23)3-6-16/h1-10,23H,11H2.
What are the key properties of 4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol?
4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol has a molecular weight of 389.38 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,5-difluorophenyl)methoxy]-2-nitrophenyl]sulfanylphenol is sourced from PubChem (CID 66808519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).